Synthesis, DFT Study, Molecular Docking and Drug‐Likeness Analysis of the New Hydrazine‐1‐Carbothioamide, Triazole and Thiadiazole Derivatives: Potential Inhibitors of HSP90

Abstract

In this research, the new hydrazine-1-carbothioamides (IC32 and IC34) having unsubstituted benzimidazole skeleton were converted to 1, 2, 4-triazole derivatives (IC42 and IC44) by Ncyclization reaction using the microwave-assisted synthesis method in the basic medium with high efficiency in a short time. 2-Amino-1,3,4-thiadiazole derivatives (IC52 and IC54) were obtained from the carbothioamides in the acidic medium by S-cyclization using the conventional method. The structure of all compounds was confirmed by FT-IR, 1 H NMR, and 13 C NMR spectroscopic techniques. The optimized structures, theoretical NMR shielding values in DMSO-d 6 solvent, the frontier molecular orbital, molecular electrostatic potential, and non-linear optical properties of these molecules were calculated in the Gaussian 09 W package program by using DFT method/B3LYP function and 6-311 + + G (d, p) basis set. All calculations except NMR calculations were performed in the gas phase and the obtained results were interpreted within the related sections. The discovery of new drugs is of great importance in combating health problems and improving the quality of human life.In the light of this information, molecular docking with Autodock Vina and physicochemical calculations with the SwissADME server were performed at the end of the article. Therefore, the inhibiting potential of the ligands containing different groups in their structure was investigated for the first time in this study.

Design, Vibrational and Fluorescence Spectroscopic Properties, and Molecular Docking Studies of 3‐(5‐Bromobenzofuran‐3‐ylmethyl)‐5‐(4‐methoxyphenyl)‐4H‐[1,2,4]‐triazole by Experimental and Density Functional Theory Methods

“…From Figure 13, it is observed that BBT is working in the bioavailability radar. The Brain or Intestinal Estimated permeation method (BOILED‐EGG) is a precise and notable method for drug discovery and growth in literature [65] . As seen from Figure 14, BBT molecule is originated to be nearer to the BBB.…”

Novel asymmetrical azines appending 1,3,4-thiadiazole sulfonamide: synthesis, molecular structure analyses, in silico ADME, and cytotoxic effect

“…In silico techniques have been widely applied to drug screening. [16][17][18][19] Various computational tools and methods may be used to identify the candidate drug from other compounds depending on multiple features such as physicochemical/pharmacokinetic parameters and drug-likeness. Herein, QM calculations were carried out for the synthesized compounds to correlate their structures with biological activities via analysis of the FMOs and quantum chemical descriptors.…”

Focusing on the Structural, Electronic, Optic and Elastic Behaviours of RhBiSe Compound by Ab-initio Calculations

“…The DFT is very useful since it provides opportunity to make calculations in a very large scale, in a shorter time with high accuracy. There are many studies performed with DFT [15,16]. By using the ABINIT programme, which depends on the DFT, we saw that, RhBiSe exhibits all features of pyrite-marcasite family which belongs to TMDCs, such as good electronic properties with a narrow band gap, convenient optic properties, and elastic properties.…”